GENERAL INFO

Title: 000001834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 O 7 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1421.37185851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0117 1.1010 -4.8391 5.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1831 -122.3385 -135.2400 37.6780 6.9965 -11.7153

JOB |

Energies

Energy Value Units
SCF Done: -1421.37187458 Eh
Zero-point correction 0.276172 Eh
Thermal correction to Energy 0.298054 Eh
Thermal correction to Enthalpy 0.298999 Eh
Thermal correction to Gibbs Free Energy 0.223747 Eh
Sum of electronic and zero-point Energies -1421.095702 Eh
Sum of electronic and thermal Energies -1421.073820 Eh
Sum of electronic and thermal Enthalpies -1421.072876 Eh
Sum of electronic and thermal Free Energies -1421.148128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6634 1.5399 4.9223 5.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5608 -124.3705 -136.3170 -37.1041 10.9214 9.5615

Report data Creative Commons License
This HTML file Creative Commons License